2-(2-methyl-3-nitrophenyl)acetic acid

• ChemBase ID: 67783
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(Cc1c(c(ccc1)[N+](=O)[O-])C)O
• Canonical SMILES: OC(=O)Cc1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: LWIOFILTAJJDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-3-nitrophenyl)acetic acid
• IUPAC Traditional name: (2-methyl-3-nitrophenyl)acetic acid
• Synonyms: (2-Methyl-3-nitrophenyl)acetic acid; 2-Methyl-3-nitrophenylacetic acid; 2-(2-methyl-3-nitrophenyl)acetic acid; 2-Methyl-3-nitrophenylacetic acid; 2-(Carboxymethyl)-6-nitrotoluene; (3-Nitro-o-tolyl)acetic acid; 2-Methyl-3-nitrophenylacetic acid 99+%; 2-甲基-3-硝基苯乙酸

Database IDs

• CAS Number: 23876-15-5
• MDL Number: MFCD07782132
• PubChem SID: 162033518
• PubChem CID: 13530897

CALCULATED PROPERTIES

• Acid pKa: 3.46947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04339388
• LogD (pH = 7.4): -1.3198806
• Log P: 2.0643997
• Molar Refractivity: 48.7273 cm^3
• Polarizability: 18.239845 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136 °C; 132-136°C
• Hydrophobicity(logP): 1.526

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H9NO4

DETAILS

Sigma Aldrich - 720216

Packaging
5 g in glass bottle